8-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 623256
• Molecular Formular: C16H17N3O3S2
• Molecular Mass: 363.45448
• Monoisotopic Mass: 363.07113342
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C16H17N3O3S2/c20-14(11-9-24-13(18-11)12-3-1-8-23-12)19-6-2-4-16(5-7-19)10-17-15(21)22-16/h1,3,8-9H,2,4-7,10H2,(H,17,21)
• InChIKey: UWURMCSCQOVCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.570651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0367215
• LogD (pH = 7.4): 2.036719
• Log P: 2.0367217
• Molar Refractivity: 100.7721 cm^3
• Polarizability: 35.186535 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -3.1
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2